MMsINC Database Search


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MMsINC code: MMs01613697

Type: Neutral
Formula: C₁₂H₁₃N₃O₆

SMILES:

O(C(=O)CNC(=O)C)CC(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H13N3O6/c1-8(16)13-6-12(18)21-7-11(17)14-9-4-2-3-5-10(9)15(19)20/h2-5H,6-7H2,1H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6015 kcal/mol

Physical Properties
Molecular Weight: 295.251 g/mol	logS: -2.9653	SlogP: 0.2126	Reactive groups: 1

Topological Properties
Globularity: 0.0106008	Sterimol/B1: 2.76323	Sterimol/B2: 2.83001	Sterimol/B3: 4.45096
Sterimol/B4: 4.75387	Sterimol/L: 18.1117

Surface and Volume Properties
Accessible surface: 519.902	Positive charged surface: 286.805	Negative charged surface: 233.096	Volume: 249.5
Hydrophobic surface: 308.325	Hydrophilic surface: 211.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.